REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1pma_1_Y DATA FIRST_RESID 1 DATA SEQUENCE TTTVGITLKD AVIMATERRV TMENFIMHKN GKKLFQIDTY TGMTIAGLVG DATA SEQUENCE DAQVLVRYMK AELELYRLQR RVNMPIEAVA TLLSNMLNQV KYMPYMVQLL DATA SEQUENCE VGGIDTAPHV FSIDAAGGSV EDIYASTGSG SPFVYGVLES QYSEKMTVDE DATA SEQUENCE GVDLVIRAIS AAKQRDSASG GMIDVAVITR KDGYVQLPTD QIESRIRKLG DATA SEQUENCE LIL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.736 174.700 0.060 0.000 1.109 1 T CA 0.000 62.132 62.100 0.054 0.000 1.349 1 T CB 0.000 68.897 68.868 0.048 0.000 0.612 2 T N 7.714 122.302 114.554 0.056 0.000 2.916 2 T HA 0.696 nan 4.350 nan 0.000 0.298 2 T C -2.509 172.215 174.700 0.042 0.000 1.031 2 T CA -1.712 60.424 62.100 0.059 0.000 0.993 2 T CB 2.386 71.302 68.868 0.080 0.000 1.045 2 T HN 0.301 8.916 8.240 0.048 -0.346 0.454 3 T N 3.283 117.861 114.554 0.040 0.000 2.903 3 T HA 0.994 nan 4.350 nan 0.000 0.299 3 T C -2.770 171.940 174.700 0.018 0.000 1.093 3 T CA -2.309 59.808 62.100 0.029 0.000 1.002 3 T CB 3.551 72.444 68.868 0.041 0.000 1.127 3 T HN 0.319 8.589 8.240 0.049 0.000 0.488 4 V N 1.089 121.005 119.914 0.002 0.000 2.969 4 V HA 0.857 nan 4.120 nan 0.000 0.304 4 V C -2.498 173.588 176.094 -0.014 0.000 1.192 4 V CA -1.858 60.428 62.300 -0.022 0.000 0.962 4 V CB 4.059 35.849 31.823 -0.055 0.000 1.045 4 V HN 0.864 9.057 8.190 0.005 0.000 0.428 5 G N 5.842 114.634 108.800 -0.014 0.000 2.513 5 G HA2 1.001 nan 3.960 nan 0.000 0.317 5 G HA3 1.001 nan 3.960 nan 0.000 0.317 5 G C -3.359 171.529 174.900 -0.019 0.000 1.277 5 G CA -1.731 43.368 45.100 -0.001 0.000 0.955 5 G HN 0.482 8.759 8.290 -0.022 0.000 0.484 6 I N 2.239 122.793 120.570 -0.026 0.000 2.607 6 I HA 0.747 nan 4.170 nan 0.000 0.290 6 I C -2.483 173.627 176.117 -0.011 0.000 1.129 6 I CA -1.768 59.498 61.300 -0.057 0.000 1.042 6 I CB 3.591 41.525 38.000 -0.111 0.000 1.242 6 I HN 0.575 8.777 8.210 -0.012 0.000 0.421 7 T N 9.523 124.077 114.554 0.001 0.000 2.829 7 T HA 0.921 nan 4.350 nan 0.000 0.282 7 T C -1.733 173.041 174.700 0.123 0.000 0.990 7 T CA -0.255 61.868 62.100 0.037 0.000 1.028 7 T CB 0.741 69.618 68.868 0.015 0.000 0.951 7 T HN 0.546 8.766 8.240 -0.034 0.000 0.460 8 L N 0.985 122.256 121.223 0.079 0.000 2.549 8 L HA 0.700 nan 4.340 nan 0.000 0.259 8 L C -0.633 176.250 176.870 0.022 0.000 0.934 8 L CA -0.902 53.987 54.840 0.082 0.000 0.865 8 L CB 1.901 44.016 42.059 0.092 0.000 1.352 8 L HN 0.393 8.644 8.230 0.036 0.000 0.410 9 K N 5.998 126.404 120.400 0.009 0.000 6.280 9 K HA -0.507 nan 4.320 nan 0.000 0.381 9 K C -0.539 176.047 176.600 -0.024 0.000 0.627 9 K CA 2.322 58.602 56.287 -0.012 0.000 1.297 9 K CB -0.512 31.978 32.500 -0.017 0.000 0.809 9 K HN 0.885 9.146 8.250 0.018 0.000 0.885 10 D N -1.166 119.219 120.400 -0.023 0.000 2.891 10 D HA 0.218 nan 4.640 nan 0.000 0.332 10 D C -2.154 174.129 176.300 -0.027 0.000 1.369 10 D CA -0.308 53.672 54.000 -0.033 0.000 0.827 10 D CB 0.048 40.830 40.800 -0.031 0.000 1.141 10 D HN -0.057 8.302 8.370 -0.017 0.000 0.464 11 A N -2.460 120.348 122.820 -0.020 0.000 2.566 11 A HA 0.751 nan 4.320 nan 0.000 0.290 11 A C -3.339 174.245 177.584 -0.000 0.000 1.071 11 A CA -0.137 51.895 52.037 -0.008 0.000 0.658 11 A CB 3.461 22.459 19.000 -0.005 0.000 1.285 11 A HN 0.263 8.402 8.150 -0.019 0.000 0.427 12 V N -0.857 119.064 119.914 0.011 0.000 2.638 12 V HA 0.921 nan 4.120 nan 0.000 0.306 12 V C -2.489 173.612 176.094 0.011 0.000 1.052 12 V CA -1.997 60.314 62.300 0.019 0.000 0.885 12 V CB 3.105 34.953 31.823 0.040 0.000 0.999 12 V HN 0.199 8.399 8.190 0.017 0.000 0.424 13 I N 8.810 129.381 120.570 0.002 0.000 2.493 13 I HA 0.861 nan 4.170 nan 0.000 0.298 13 I C -1.515 174.596 176.117 -0.010 0.000 0.998 13 I CA -1.105 60.184 61.300 -0.018 0.000 1.137 13 I CB 3.024 41.010 38.000 -0.023 0.000 1.310 13 I HN 0.506 8.719 8.210 0.006 0.000 0.445 14 M N 4.235 123.825 119.600 -0.016 0.000 2.326 14 M HA 0.766 nan 4.480 nan 0.000 0.292 14 M C -2.465 173.827 176.300 -0.015 0.000 1.081 14 M CA -0.774 54.528 55.300 0.004 0.000 0.919 14 M CB 4.400 37.031 32.600 0.052 0.000 1.634 14 M HN 0.926 9.190 8.290 -0.043 0.000 0.451 15 A N 1.366 124.179 122.820 -0.012 0.000 2.587 15 A HA 0.982 nan 4.320 nan 0.000 0.293 15 A C -2.652 174.925 177.584 -0.012 0.000 1.087 15 A CA -0.929 51.096 52.037 -0.021 0.000 0.692 15 A CB 3.919 22.902 19.000 -0.028 0.000 1.291 15 A HN 0.597 8.744 8.150 -0.006 0.000 0.407 16 T N -4.086 110.456 114.554 -0.019 0.000 2.821 16 T HA 0.785 nan 4.350 nan 0.000 0.306 16 T C -1.469 173.223 174.700 -0.014 0.000 1.313 16 T CA -1.326 60.768 62.100 -0.010 0.000 1.012 16 T CB 3.204 72.062 68.868 -0.017 0.000 1.298 16 T HN 0.270 8.493 8.240 -0.028 0.000 0.502 17 E N 1.736 121.935 120.200 -0.001 0.000 3.552 17 E HA 0.765 nan 4.350 nan 0.000 0.264 17 E C -0.182 176.415 176.600 -0.006 0.000 1.170 17 E CA -1.501 54.898 56.400 -0.001 0.000 1.313 17 E CB 1.745 31.453 29.700 0.013 0.000 1.522 17 E HN -0.120 8.245 8.360 0.009 0.000 0.653 18 R N -5.622 114.880 120.500 0.002 0.000 2.481 18 R HA 0.245 nan 4.340 nan 0.000 0.396 18 R C -0.864 175.447 176.300 0.019 0.000 0.950 18 R CA -0.797 55.304 56.100 0.001 0.000 1.095 18 R CB 0.897 31.187 30.300 -0.017 0.000 1.472 18 R HN 0.365 8.640 8.270 0.008 0.000 0.628 19 R N 2.048 122.565 120.500 0.027 0.000 2.265 19 R HA 0.617 nan 4.340 nan 0.000 0.319 19 R C -2.127 174.198 176.300 0.041 0.000 1.006 19 R CA -0.350 55.772 56.100 0.036 0.000 0.880 19 R CB 2.283 32.604 30.300 0.034 0.000 1.077 19 R HN 0.053 8.676 8.270 0.026 -0.338 0.454 20 V N 5.417 125.364 119.914 0.054 0.000 2.384 20 V HA 0.632 nan 4.120 nan 0.000 0.287 20 V C -2.845 173.259 176.094 0.016 0.000 1.020 20 V CA -2.017 60.315 62.300 0.054 0.000 0.850 20 V CB 2.649 34.524 31.823 0.088 0.000 0.987 20 V HN 0.705 8.936 8.190 0.068 0.000 0.436 21 T N 7.793 122.346 114.554 -0.002 0.000 2.916 21 T HA 0.665 nan 4.350 nan 0.000 0.292 21 T C -1.467 173.203 174.700 -0.051 0.000 1.064 21 T CA -1.704 60.370 62.100 -0.043 0.000 1.011 21 T CB 2.033 70.905 68.868 0.006 0.000 1.152 21 T HN 0.237 8.486 8.240 0.016 0.000 0.510 22 M N 6.096 125.644 119.600 -0.087 0.000 2.065 22 M HA 0.261 nan 4.480 nan 0.000 0.308 22 M C -0.805 175.521 176.300 0.044 0.000 0.939 22 M CA -0.599 54.673 55.300 -0.046 0.000 0.890 22 M CB -0.495 32.028 32.600 -0.128 0.000 1.383 22 M HN 0.421 8.637 8.290 -0.124 0.000 0.381 23 E N 2.523 122.751 120.200 0.046 0.000 3.073 23 E HA -0.570 nan 4.350 nan 0.000 0.365 23 E C -0.004 176.642 176.600 0.076 0.000 1.400 23 E CA 2.604 59.042 56.400 0.062 0.000 1.267 23 E CB -1.707 28.037 29.700 0.073 0.000 1.638 23 E HN 0.813 9.190 8.360 0.030 0.000 0.500 24 N N 0.395 119.159 118.700 0.106 0.000 2.348 24 N HA -0.005 nan 4.740 nan 0.000 0.183 24 N C -0.040 175.578 175.510 0.179 0.000 1.094 24 N CA 0.404 53.518 53.050 0.107 0.000 0.885 24 N CB 0.852 39.386 38.487 0.079 0.000 1.065 24 N HN -0.050 8.404 8.380 0.122 0.000 0.472 25 F N 4.523 124.471 119.950 -0.003 0.000 2.512 25 F HA 0.010 nan 4.527 nan 0.000 0.350 25 F C -1.653 174.133 175.800 -0.023 0.000 1.212 25 F CA -2.363 55.628 58.000 -0.015 0.000 1.099 25 F CB -0.984 38.004 39.000 -0.019 0.000 1.238 25 F HN -0.589 7.882 8.300 0.285 0.000 0.600 26 I N 8.661 129.430 120.570 0.332 0.000 2.406 26 I HA -0.047 nan 4.170 nan 0.000 0.293 26 I C -1.231 174.856 176.117 -0.051 0.000 1.101 26 I CA -0.155 61.191 61.300 0.077 0.000 1.334 26 I CB -0.113 37.937 38.000 0.083 0.000 1.421 26 I HN -0.037 8.399 8.210 0.377 0.000 0.513 27 M N 8.853 128.190 119.600 -0.439 0.000 2.447 27 M HA -0.018 nan 4.480 nan 0.000 0.266 27 M C -0.694 175.210 176.300 -0.661 0.000 1.120 27 M CA 1.432 56.287 55.300 -0.741 0.000 1.166 27 M CB 1.316 33.258 32.600 -1.098 0.000 1.349 27 M HN 0.304 8.358 8.290 -0.393 0.000 0.463 28 H N -1.796 117.212 119.070 -0.102 0.000 2.589 28 H HA 0.365 nan 4.556 nan 0.000 0.335 28 H C -0.787 174.529 175.328 -0.020 0.000 1.019 28 H CA -0.777 55.243 56.048 -0.047 0.000 1.213 28 H CB 1.569 31.302 29.762 -0.048 0.000 1.472 28 H HN -0.014 8.166 8.280 -0.166 0.000 0.508 29 K N 3.256 123.713 120.400 0.094 0.000 2.305 29 K HA -0.083 nan 4.320 nan 0.000 0.199 29 K C -0.859 175.773 176.600 0.053 0.000 1.047 29 K CA 2.215 58.537 56.287 0.059 0.000 0.976 29 K CB 0.742 33.269 32.500 0.045 0.000 0.765 29 K HN 0.494 8.802 8.250 0.098 0.000 0.474 30 N N -2.970 115.768 118.700 0.063 0.000 2.762 30 N HA 0.206 nan 4.740 nan 0.000 0.252 30 N C -0.923 174.596 175.510 0.016 0.000 1.269 30 N CA -0.245 52.824 53.050 0.030 0.000 0.799 30 N CB 0.984 39.483 38.487 0.020 0.000 1.173 30 N HN -0.692 7.744 8.380 0.093 0.000 0.516 31 G N 0.903 109.710 108.800 0.013 0.000 2.511 31 G HA2 0.192 nan 3.960 nan 0.000 0.316 31 G HA3 0.192 nan 3.960 nan 0.000 0.316 31 G C -2.237 172.645 174.900 -0.031 0.000 1.210 31 G CA -0.826 44.271 45.100 -0.005 0.000 0.969 31 G HN 0.304 8.607 8.290 0.021 0.000 0.492 32 K N -1.094 119.281 120.400 -0.041 0.000 2.270 32 K HA 0.211 nan 4.320 nan 0.000 0.255 32 K C -0.789 175.670 176.600 -0.236 0.000 0.936 32 K CA -0.924 55.257 56.287 -0.177 0.000 0.809 32 K CB 1.334 33.685 32.500 -0.248 0.000 1.131 32 K HN -0.128 8.130 8.250 0.012 0.000 0.427 33 K N 2.947 123.155 120.400 -0.319 0.000 2.477 33 K HA 0.096 nan 4.320 nan 0.000 0.208 33 K C -2.029 174.398 176.600 -0.288 0.000 1.117 33 K CA 0.115 56.295 56.287 -0.178 0.000 1.039 33 K CB 1.417 33.899 32.500 -0.030 0.000 0.937 33 K HN 0.578 8.655 8.250 -0.289 0.000 0.570 34 L N -0.715 120.160 121.223 -0.580 0.000 2.333 34 L HA 0.512 nan 4.340 nan 0.000 0.280 34 L C -1.540 174.984 176.870 -0.576 0.000 1.004 34 L CA -0.592 54.049 54.840 -0.332 0.000 0.820 34 L CB 1.856 43.835 42.059 -0.135 0.000 1.247 34 L HN -0.694 7.123 8.230 -0.688 0.000 0.416 35 F N 5.390 125.374 119.950 0.057 0.000 2.569 35 F HA 0.339 nan 4.527 nan 0.000 0.312 35 F C -1.627 174.104 175.800 -0.114 0.000 1.109 35 F CA -1.198 56.797 58.000 -0.009 0.000 0.919 35 F CB 4.070 43.047 39.000 -0.038 0.000 1.211 35 F HN 0.764 9.201 8.300 0.228 0.000 0.446 36 Q N 3.335 123.044 119.800 -0.152 0.000 2.288 36 Q HA 0.338 nan 4.340 nan 0.000 0.254 36 Q C -1.153 174.695 176.000 -0.252 0.000 0.932 36 Q CA 0.533 55.938 55.803 -0.664 0.000 0.902 36 Q CB 0.871 28.956 28.738 -1.089 0.000 1.203 36 Q HN 0.310 8.550 8.270 -0.050 0.000 0.415 37 I N 5.211 125.653 120.570 -0.212 0.000 4.288 37 I HA 0.126 nan 4.170 nan 0.000 0.331 37 I C -1.704 174.347 176.117 -0.109 0.000 1.322 37 I CA -0.125 61.107 61.300 -0.113 0.000 1.149 37 I CB 1.606 39.569 38.000 -0.062 0.000 1.112 37 I HN 1.051 8.996 8.210 -0.258 0.111 0.403 38 D N -2.681 117.638 120.400 -0.135 0.000 2.728 38 D HA 0.124 nan 4.640 nan 0.000 0.249 38 D C -0.088 176.132 176.300 -0.134 0.000 1.225 38 D CA -0.354 53.586 54.000 -0.100 0.000 0.748 38 D CB 2.515 43.288 40.800 -0.046 0.000 1.326 38 D HN -0.732 7.523 8.370 -0.192 0.000 0.426 39 T N -1.018 113.431 114.554 -0.174 0.000 2.701 39 T HA -0.325 nan 4.350 nan 0.000 0.265 39 T C 0.564 175.008 174.700 -0.426 0.000 1.032 39 T CA 2.937 64.825 62.100 -0.353 0.000 1.158 39 T CB -0.102 68.459 68.868 -0.512 0.000 0.854 39 T HN 0.337 8.494 8.240 -0.138 0.000 0.463 40 Y N -2.226 118.108 120.300 0.057 0.000 2.699 40 Y HA 0.330 nan 4.550 nan 0.000 0.282 40 Y C -2.033 173.928 175.900 0.102 0.000 1.058 40 Y CA -2.656 55.500 58.100 0.094 0.000 1.194 40 Y CB -0.952 37.556 38.460 0.080 0.000 1.193 40 Y HN -0.466 7.791 8.280 -0.016 0.014 0.562 41 T N -0.072 114.580 114.554 0.163 0.000 3.012 41 T HA 0.636 nan 4.350 nan 0.000 0.330 41 T C -2.317 172.415 174.700 0.054 0.000 1.321 41 T CA -1.005 61.179 62.100 0.140 0.000 1.067 41 T CB 3.008 71.941 68.868 0.109 0.000 1.235 41 T HN 0.446 8.634 8.240 0.059 0.088 0.479 42 G N 3.229 112.117 108.800 0.146 0.000 2.605 42 G HA2 1.058 nan 3.960 nan 0.000 0.296 42 G HA3 1.058 nan 3.960 nan 0.000 0.296 42 G C -3.618 171.369 174.900 0.144 0.000 1.304 42 G CA -1.438 43.747 45.100 0.142 0.000 0.941 42 G HN 0.777 9.178 8.290 0.186 0.000 0.475 43 M N -0.682 119.011 119.600 0.155 0.000 2.433 43 M HA 0.703 nan 4.480 nan 0.000 0.290 43 M C -2.510 173.910 176.300 0.200 0.000 1.173 43 M CA -0.836 54.553 55.300 0.149 0.000 0.905 43 M CB 4.858 37.518 32.600 0.101 0.000 1.692 43 M HN 0.835 9.230 8.290 0.175 0.000 0.462 44 T N 1.875 116.521 114.554 0.154 0.000 2.786 44 T HA 0.705 nan 4.350 nan 0.000 0.283 44 T C -1.342 173.443 174.700 0.141 0.000 0.992 44 T CA -2.089 60.099 62.100 0.146 0.000 0.954 44 T CB 1.061 69.983 68.868 0.091 0.000 0.934 44 T HN 0.748 9.063 8.240 0.124 0.000 0.440 45 I N 7.298 127.983 120.570 0.191 0.000 2.472 45 I HA 0.227 nan 4.170 nan 0.000 0.290 45 I C -1.876 174.303 176.117 0.103 0.000 1.016 45 I CA -0.428 60.962 61.300 0.150 0.000 1.348 45 I CB 1.740 39.882 38.000 0.236 0.000 1.417 45 I HN 0.022 8.377 8.210 0.242 0.000 0.521 46 A N 5.663 128.526 122.820 0.071 0.000 2.500 46 A HA 0.241 nan 4.320 nan 0.000 0.291 46 A C -2.018 175.594 177.584 0.047 0.000 1.048 46 A CA 0.032 52.104 52.037 0.059 0.000 0.791 46 A CB 2.323 21.357 19.000 0.057 0.000 1.309 46 A HN 0.026 8.211 8.150 0.058 0.000 0.397 47 G N 1.221 110.047 108.800 0.043 0.000 2.233 47 G HA2 -0.074 nan 3.960 nan 0.000 0.162 47 G HA3 -0.074 nan 3.960 nan 0.000 0.162 47 G C -2.223 172.698 174.900 0.035 0.000 1.327 47 G CA 0.196 45.319 45.100 0.037 0.000 1.187 47 G HN -0.254 8.063 8.290 0.046 0.000 0.479 48 L N 3.932 125.175 121.223 0.034 0.000 2.315 48 L HA 0.356 nan 4.340 nan 0.000 0.283 48 L C 1.228 178.113 176.870 0.025 0.000 1.089 48 L CA -1.027 53.830 54.840 0.029 0.000 0.833 48 L CB 0.731 42.807 42.059 0.028 0.000 1.170 48 L HN -0.026 8.226 8.230 0.037 0.000 0.442 49 V N 5.858 125.785 119.914 0.021 0.000 2.220 49 V HA -0.472 nan 4.120 nan 0.000 0.250 49 V C 1.745 177.837 176.094 -0.003 0.000 1.056 49 V CA 3.503 65.811 62.300 0.014 0.000 1.016 49 V CB -2.098 29.732 31.823 0.011 0.000 0.639 49 V HN 0.578 8.782 8.190 0.023 0.000 0.446 50 G N -1.695 107.103 108.800 -0.003 0.000 2.649 50 G HA2 -0.436 nan 3.960 nan 0.000 0.220 50 G HA3 -0.436 nan 3.960 nan 0.000 0.220 50 G C 0.987 175.880 174.900 -0.012 0.000 1.189 50 G CA 2.834 47.928 45.100 -0.011 0.000 0.777 50 G HN 0.361 8.652 8.290 0.003 0.000 0.602 51 D N 2.471 122.887 120.400 0.028 0.000 2.104 51 D HA -0.303 nan 4.640 nan 0.000 0.194 51 D C 2.052 178.339 176.300 -0.022 0.000 0.994 51 D CA 2.973 57.030 54.000 0.095 0.000 0.830 51 D CB -0.616 40.293 40.800 0.182 0.000 0.959 51 D HN -0.407 7.981 8.370 0.030 0.000 0.452 52 A N -0.285 122.515 122.820 -0.032 0.000 1.859 52 A HA -0.409 nan 4.320 nan 0.000 0.217 52 A C 2.212 179.697 177.584 -0.165 0.000 1.198 52 A CA 3.167 55.156 52.037 -0.080 0.000 0.629 52 A CB -0.727 18.262 19.000 -0.017 0.000 0.830 52 A HN 0.120 8.270 8.150 0.001 0.000 0.446 53 Q N -1.697 118.017 119.800 -0.144 0.000 1.985 53 Q HA -0.438 nan 4.340 nan 0.000 0.207 53 Q C 2.399 178.239 176.000 -0.267 0.000 0.996 53 Q CA 3.374 59.050 55.803 -0.210 0.000 0.851 53 Q CB -0.087 28.573 28.738 -0.130 0.000 0.921 53 Q HN 0.054 8.273 8.270 -0.086 0.000 0.418 54 V N 0.498 120.262 119.914 -0.249 0.000 2.453 54 V HA -0.341 nan 4.120 nan 0.000 0.252 54 V C 1.664 177.394 176.094 -0.606 0.000 1.068 54 V CA 3.436 65.507 62.300 -0.382 0.000 1.070 54 V CB -0.560 31.050 31.823 -0.355 0.000 0.664 54 V HN -0.501 7.581 8.190 -0.180 0.000 0.461 55 L N -0.674 120.245 121.223 -0.508 0.000 2.093 55 L HA -0.225 nan 4.340 nan 0.000 0.208 55 L C 1.713 178.373 176.870 -0.350 0.000 1.085 55 L CA 3.081 57.604 54.840 -0.528 0.000 0.755 55 L CB -0.582 41.188 42.059 -0.481 0.000 0.904 55 L HN -0.267 7.646 8.230 -0.385 0.086 0.435 56 V N -0.177 119.534 119.914 -0.338 0.000 2.343 56 V HA -0.537 nan 4.120 nan 0.000 0.247 56 V C 1.783 177.734 176.094 -0.239 0.000 1.051 56 V CA 4.003 66.102 62.300 -0.335 0.000 1.036 56 V CB -0.554 30.903 31.823 -0.610 0.000 0.654 56 V HN 0.162 8.045 8.190 -0.353 0.095 0.451 57 R N -0.640 119.735 120.500 -0.208 0.000 2.073 57 R HA -0.391 nan 4.340 nan 0.000 0.234 57 R C 2.264 178.608 176.300 0.075 0.000 1.134 57 R CA 3.996 60.053 56.100 -0.072 0.000 0.952 57 R CB -0.319 29.961 30.300 -0.033 0.000 0.850 57 R HN -0.472 7.636 8.270 -0.271 0.000 0.433 58 Y N -0.730 119.496 120.300 -0.123 0.000 2.070 58 Y HA -0.329 nan 4.550 nan 0.000 0.280 58 Y C 2.498 178.334 175.900 -0.106 0.000 1.148 58 Y CA 1.273 59.312 58.100 -0.103 0.000 1.125 58 Y CB -0.830 37.561 38.460 -0.116 0.000 0.975 58 Y HN -0.386 7.909 8.280 0.024 0.000 0.492 59 M N -1.144 118.484 119.600 0.047 0.000 2.088 59 M HA -0.524 nan 4.480 nan 0.000 0.256 59 M C 1.939 178.215 176.300 -0.040 0.000 1.071 59 M CA 2.302 57.583 55.300 -0.031 0.000 1.097 59 M CB -0.652 31.899 32.600 -0.082 0.000 1.315 59 M HN -0.244 8.055 8.290 0.014 0.000 0.406 60 K N -1.337 119.033 120.400 -0.049 0.000 1.987 60 K HA -0.469 nan 4.320 nan 0.000 0.216 60 K C 1.965 178.548 176.600 -0.029 0.000 1.051 60 K CA 3.608 59.865 56.287 -0.051 0.000 0.942 60 K CB -0.004 32.459 32.500 -0.061 0.000 0.722 60 K HN -0.026 8.186 8.250 -0.063 0.000 0.444 61 A N -2.207 120.605 122.820 -0.013 0.000 1.858 61 A HA -0.280 nan 4.320 nan 0.000 0.216 61 A C 2.031 179.609 177.584 -0.009 0.000 1.190 61 A CA 3.202 55.233 52.037 -0.011 0.000 0.617 61 A CB -0.937 18.057 19.000 -0.011 0.000 0.827 61 A HN -0.111 8.038 8.150 -0.002 0.000 0.443 62 E N -0.892 119.300 120.200 -0.014 0.000 2.114 62 E HA -0.326 nan 4.350 nan 0.000 0.199 62 E C 2.359 178.968 176.600 0.015 0.000 1.008 62 E CA 2.644 59.039 56.400 -0.009 0.000 0.810 62 E CB -0.285 29.400 29.700 -0.025 0.000 0.739 62 E HN -0.045 8.309 8.360 -0.011 0.000 0.456 63 L N -1.382 119.832 121.223 -0.015 0.000 2.005 63 L HA -0.302 nan 4.340 nan 0.000 0.207 63 L C 1.911 178.811 176.870 0.049 0.000 1.072 63 L CA 3.104 57.931 54.840 -0.021 0.000 0.744 63 L CB -0.567 41.456 42.059 -0.060 0.000 0.895 63 L HN -0.076 8.133 8.230 -0.029 0.003 0.433 64 E N 0.004 120.218 120.200 0.024 0.000 2.049 64 E HA -0.456 nan 4.350 nan 0.000 0.198 64 E C 2.480 179.113 176.600 0.055 0.000 1.007 64 E CA 3.457 59.874 56.400 0.030 0.000 0.809 64 E CB -0.024 29.678 29.700 0.005 0.000 0.749 64 E HN -0.533 7.827 8.360 0.000 0.000 0.450 65 L N -1.077 120.176 121.223 0.050 0.000 2.013 65 L HA -0.417 nan 4.340 nan 0.000 0.212 65 L C 1.356 178.275 176.870 0.082 0.000 1.073 65 L CA 3.452 58.319 54.840 0.046 0.000 0.753 65 L CB -0.356 41.721 42.059 0.030 0.000 0.890 65 L HN -0.084 8.167 8.230 0.036 0.000 0.432 66 Y N -1.113 119.173 120.300 -0.022 0.000 2.128 66 Y HA -0.591 nan 4.550 nan 0.000 0.284 66 Y C 1.454 177.348 175.900 -0.010 0.000 1.154 66 Y CA 3.886 61.976 58.100 -0.017 0.000 1.149 66 Y CB -0.265 38.184 38.460 -0.018 0.000 0.976 66 Y HN -0.514 7.896 8.280 0.216 0.000 0.505 67 R N -1.185 119.484 120.500 0.282 0.000 2.094 67 R HA -0.495 nan 4.340 nan 0.000 0.239 67 R C 2.477 178.801 176.300 0.040 0.000 1.137 67 R CA 3.820 60.021 56.100 0.169 0.000 0.943 67 R CB -0.235 30.139 30.300 0.123 0.000 0.850 67 R HN -0.120 8.326 8.270 0.294 0.000 0.433 68 L N -2.327 118.909 121.223 0.023 0.000 2.012 68 L HA -0.300 nan 4.340 nan 0.000 0.210 68 L C 2.587 179.432 176.870 -0.042 0.000 1.073 68 L CA 2.976 57.811 54.840 -0.007 0.000 0.748 68 L CB -0.458 41.598 42.059 -0.005 0.000 0.891 68 L HN -0.212 8.045 8.230 0.044 0.000 0.431 69 Q N -2.634 117.123 119.800 -0.072 0.000 2.167 69 Q HA -0.232 nan 4.340 nan 0.000 0.202 69 Q C 1.845 177.746 176.000 -0.166 0.000 0.970 69 Q CA 2.472 58.208 55.803 -0.113 0.000 0.855 69 Q CB 0.289 28.952 28.738 -0.125 0.000 0.911 69 Q HN -0.247 7.990 8.270 -0.055 0.000 0.438 70 R N -3.938 116.415 120.500 -0.246 0.000 2.362 70 R HA 0.046 nan 4.340 nan 0.000 0.227 70 R C -0.181 176.047 176.300 -0.121 0.000 0.905 70 R CA -0.308 55.635 56.100 -0.261 0.000 1.067 70 R CB 0.802 30.773 30.300 -0.550 0.000 1.078 70 R HN 0.088 8.201 8.270 -0.261 0.000 0.516 71 R N -3.471 116.989 120.500 -0.067 0.000 4.000 71 R HA -0.372 nan 4.340 nan 0.000 0.362 71 R C -1.696 174.617 176.300 0.021 0.000 1.183 71 R CA 1.025 57.115 56.100 -0.015 0.000 1.011 71 R CB -1.655 28.634 30.300 -0.018 0.000 1.501 71 R HN -0.286 7.896 8.270 -0.073 0.044 0.553 72 V N -3.828 116.114 119.914 0.046 0.000 3.188 72 V HA 0.214 nan 4.120 nan 0.000 0.305 72 V C -2.182 174.030 176.094 0.197 0.000 1.232 72 V CA -2.325 60.038 62.300 0.106 0.000 1.043 72 V CB 3.703 35.583 31.823 0.096 0.000 1.068 72 V HN -0.473 7.675 8.190 0.022 0.055 0.439 73 N N 2.398 121.215 118.700 0.196 0.000 2.525 73 N HA 0.107 nan 4.740 nan 0.000 0.271 73 N C -1.010 174.618 175.510 0.196 0.000 1.194 73 N CA 0.264 53.433 53.050 0.198 0.000 0.964 73 N CB 0.654 39.250 38.487 0.183 0.000 1.126 73 N HN 0.010 8.492 8.380 0.170 0.000 0.452 74 M N 2.398 122.004 119.600 0.010 0.000 2.219 74 M HA 0.212 nan 4.480 nan 0.000 0.353 74 M C -1.964 174.270 176.300 -0.110 0.000 1.304 74 M CA -1.471 53.645 55.300 -0.305 0.000 1.115 74 M CB 0.660 32.719 32.600 -0.903 0.000 1.664 74 M HN 0.281 8.560 8.290 -0.019 0.000 0.459 75 P HA 0.068 nan 4.420 nan 0.000 0.269 75 P C -0.068 177.205 177.300 -0.046 0.000 1.209 75 P CA -0.466 62.633 63.100 -0.003 0.000 0.776 75 P CB 0.625 32.328 31.700 0.004 0.000 0.876 76 I N 2.844 123.433 120.570 0.031 0.000 2.127 76 I HA -0.522 nan 4.170 nan 0.000 0.241 76 I C 1.760 177.768 176.117 -0.182 0.000 1.075 76 I CA 3.175 64.491 61.300 0.027 0.000 1.334 76 I CB -0.870 37.285 38.000 0.258 0.000 1.040 76 I HN -0.011 8.503 8.210 0.107 -0.239 0.405 77 E N 0.577 120.641 120.200 -0.227 0.000 2.130 77 E HA -0.508 nan 4.350 nan 0.000 0.196 77 E C 1.525 177.904 176.600 -0.370 0.000 0.998 77 E CA 3.689 59.834 56.400 -0.426 0.000 0.806 77 E CB -0.615 28.968 29.700 -0.194 0.000 0.738 77 E HN -0.006 8.258 8.360 -0.160 0.000 0.459 78 A N -1.392 121.290 122.820 -0.230 0.000 1.858 78 A HA -0.218 nan 4.320 nan 0.000 0.216 78 A C 1.817 179.256 177.584 -0.241 0.000 1.190 78 A CA 3.074 54.990 52.037 -0.201 0.000 0.617 78 A CB -0.897 18.002 19.000 -0.168 0.000 0.827 78 A HN -0.117 7.809 8.150 -0.179 0.116 0.443 79 V N -0.969 118.794 119.914 -0.251 0.000 2.407 79 V HA -0.450 nan 4.120 nan 0.000 0.248 79 V C 1.353 177.302 176.094 -0.241 0.000 1.055 79 V CA 2.875 65.039 62.300 -0.226 0.000 1.049 79 V CB -0.952 30.764 31.823 -0.178 0.000 0.662 79 V HN -0.150 7.901 8.190 -0.232 0.000 0.455 80 A N -1.615 120.986 122.820 -0.365 0.000 1.865 80 A HA -0.405 nan 4.320 nan 0.000 0.217 80 A C 1.931 179.328 177.584 -0.311 0.000 1.191 80 A CA 3.878 55.650 52.037 -0.441 0.000 0.623 80 A CB -0.906 17.494 19.000 -1.000 0.000 0.826 80 A HN 0.374 8.266 8.150 -0.423 0.005 0.444 81 T N 2.934 117.304 114.554 -0.307 0.000 2.635 81 T HA -0.375 nan 4.350 nan 0.000 0.267 81 T C 1.683 176.300 174.700 -0.138 0.000 1.040 81 T CA 4.618 66.601 62.100 -0.194 0.000 1.156 81 T CB -0.551 68.218 68.868 -0.165 0.000 0.863 81 T HN -0.100 7.915 8.240 -0.375 0.000 0.430 82 L N 1.589 122.730 121.223 -0.137 0.000 1.978 82 L HA -0.362 nan 4.340 nan 0.000 0.218 82 L C 1.239 178.056 176.870 -0.088 0.000 1.075 82 L CA 3.374 58.154 54.840 -0.100 0.000 0.767 82 L CB -0.462 41.531 42.059 -0.109 0.000 0.890 82 L HN 0.074 8.205 8.230 -0.165 0.000 0.434 83 L N -2.471 118.687 121.223 -0.108 0.000 2.043 83 L HA -0.467 nan 4.340 nan 0.000 0.212 83 L C 2.091 178.914 176.870 -0.078 0.000 1.075 83 L CA 2.761 57.542 54.840 -0.098 0.000 0.752 83 L CB -1.566 40.427 42.059 -0.110 0.000 0.891 83 L HN -0.165 7.985 8.230 -0.133 0.000 0.432 84 S N -0.758 114.890 115.700 -0.086 0.000 2.351 84 S HA -0.472 nan 4.470 nan 0.000 0.220 84 S C 1.954 176.527 174.600 -0.045 0.000 1.035 84 S CA 4.057 62.218 58.200 -0.065 0.000 1.031 84 S CB -0.206 62.946 63.200 -0.079 0.000 0.928 84 S HN 0.240 8.407 8.310 -0.114 0.075 0.433 85 N N 1.818 120.489 118.700 -0.047 0.000 2.061 85 N HA -0.419 nan 4.740 nan 0.000 0.193 85 N C 2.472 177.977 175.510 -0.010 0.000 1.030 85 N CA 3.680 56.713 53.050 -0.029 0.000 0.856 85 N CB -0.011 38.458 38.487 -0.030 0.000 1.023 85 N HN 0.061 8.404 8.380 -0.062 0.000 0.424 86 M N -0.858 118.737 119.600 -0.008 0.000 2.065 86 M HA -0.473 nan 4.480 nan 0.000 0.259 86 M C 1.910 178.250 176.300 0.067 0.000 1.069 86 M CA 4.174 59.489 55.300 0.026 0.000 1.110 86 M CB 0.094 32.695 32.600 0.001 0.000 1.328 86 M HN 0.026 8.300 8.290 -0.028 0.000 0.405 87 L N -3.384 117.861 121.223 0.037 0.000 1.994 87 L HA -0.318 nan 4.340 nan 0.000 0.208 87 L C 2.430 179.330 176.870 0.050 0.000 1.071 87 L CA 2.753 57.641 54.840 0.080 0.000 0.745 87 L CB -0.598 41.479 42.059 0.029 0.000 0.892 87 L HN -0.024 8.203 8.230 -0.006 0.000 0.431 88 N N -1.045 117.655 118.700 -0.001 0.000 2.104 88 N HA -0.416 nan 4.740 nan 0.000 0.190 88 N C 2.350 177.832 175.510 -0.047 0.000 1.024 88 N CA 3.392 56.418 53.050 -0.040 0.000 0.853 88 N CB -0.041 38.418 38.487 -0.046 0.000 1.008 88 N HN -0.056 8.320 8.380 -0.006 0.000 0.424 89 Q N -1.025 118.768 119.800 -0.011 0.000 2.443 89 Q HA -0.167 nan 4.340 nan 0.000 0.213 89 Q C 0.762 176.764 176.000 0.003 0.000 0.982 89 Q CA 2.351 58.152 55.803 -0.002 0.000 0.894 89 Q CB 0.334 29.083 28.738 0.019 0.000 0.947 89 Q HN -0.291 7.980 8.270 0.002 0.000 0.480 90 V N -1.752 118.165 119.914 0.005 0.000 3.078 90 V HA 0.346 nan 4.120 nan 0.000 0.344 90 V C -0.084 175.983 176.094 -0.046 0.000 1.409 90 V CA -1.243 61.056 62.300 -0.002 0.000 1.146 90 V CB -0.046 31.788 31.823 0.019 0.000 1.126 90 V HN -0.341 7.682 8.190 0.018 0.178 0.513 91 K N 2.985 123.310 120.400 -0.124 0.000 2.173 91 K HA -0.333 nan 4.320 nan 0.000 0.207 91 K C 0.508 177.004 176.600 -0.174 0.000 1.046 91 K CA 3.067 59.229 56.287 -0.207 0.000 0.929 91 K CB -0.517 31.753 32.500 -0.384 0.000 0.720 91 K HN 0.158 8.229 8.250 -0.133 0.099 0.453 92 Y N -3.975 116.317 120.300 -0.013 0.000 2.529 92 Y HA -0.034 nan 4.550 nan 0.000 0.290 92 Y C -0.240 175.639 175.900 -0.035 0.000 1.177 92 Y CA 0.377 58.465 58.100 -0.020 0.000 1.305 92 Y CB 0.025 38.475 38.460 -0.016 0.000 1.047 92 Y HN -0.499 7.683 8.280 -0.110 0.031 0.522 93 M N -0.988 118.651 119.600 0.064 0.000 4.012 93 M HA 0.181 nan 4.480 nan 0.000 0.458 93 M C -2.609 173.628 176.300 -0.105 0.000 2.038 93 M CA -1.146 54.143 55.300 -0.018 0.000 0.479 93 M CB 2.253 34.834 32.600 -0.032 0.000 1.517 93 M HN -0.055 8.070 8.290 0.025 0.180 0.525 94 P HA -0.008 nan 4.420 nan 0.000 0.271 94 P C -1.611 175.607 177.300 -0.136 0.000 1.233 94 P CA -0.223 62.833 63.100 -0.074 0.000 0.789 94 P CB 0.572 32.267 31.700 -0.007 0.000 0.951 95 Y N -1.082 119.206 120.300 -0.020 0.000 2.477 95 Y HA 0.035 nan 4.550 nan 0.000 0.349 95 Y C 0.177 176.063 175.900 -0.024 0.000 0.977 95 Y CA -0.682 57.400 58.100 -0.031 0.000 1.214 95 Y CB 0.212 38.644 38.460 -0.046 0.000 1.124 95 Y HN 0.153 8.544 8.280 0.184 0.000 0.521 96 M N 6.252 125.905 119.600 0.088 0.000 3.102 96 M HA -0.035 nan 4.480 nan 0.000 0.269 96 M C -1.670 174.668 176.300 0.063 0.000 1.551 96 M CA 0.903 56.238 55.300 0.058 0.000 1.629 96 M CB -2.079 30.539 32.600 0.031 0.000 1.324 96 M HN 0.247 8.773 8.290 0.053 -0.204 0.509 97 V N 2.492 122.445 119.914 0.066 0.000 3.181 97 V HA 0.716 nan 4.120 nan 0.000 0.308 97 V C -2.864 173.251 176.094 0.035 0.000 1.214 97 V CA -2.157 60.171 62.300 0.046 0.000 1.053 97 V CB 4.931 36.774 31.823 0.034 0.000 1.069 97 V HN 0.122 8.338 8.190 0.073 0.018 0.441 98 Q N 0.886 120.705 119.800 0.031 0.000 2.337 98 Q HA 0.459 nan 4.340 nan 0.000 0.260 98 Q C -1.453 174.568 176.000 0.036 0.000 0.982 98 Q CA -0.875 54.948 55.803 0.033 0.000 0.734 98 Q CB 2.831 31.591 28.738 0.037 0.000 1.272 98 Q HN 0.391 8.681 8.270 0.033 0.000 0.461 99 L N 5.687 126.928 121.223 0.031 0.000 2.334 99 L HA 0.560 nan 4.340 nan 0.000 0.272 99 L C -1.893 175.012 176.870 0.059 0.000 1.020 99 L CA -1.171 53.691 54.840 0.036 0.000 0.812 99 L CB 2.737 44.800 42.059 0.006 0.000 1.264 99 L HN 0.445 8.691 8.230 0.026 0.000 0.439 100 L N 2.234 123.501 121.223 0.073 0.000 2.404 100 L HA 0.622 nan 4.340 nan 0.000 0.272 100 L C -2.523 174.412 176.870 0.108 0.000 0.980 100 L CA -0.629 54.267 54.840 0.092 0.000 0.836 100 L CB 2.951 45.059 42.059 0.081 0.000 1.238 100 L HN -0.189 8.085 8.230 0.074 0.000 0.408 101 V N 8.004 128.003 119.914 0.142 0.000 2.376 101 V HA 0.780 nan 4.120 nan 0.000 0.287 101 V C -1.907 174.316 176.094 0.216 0.000 1.015 101 V CA -2.720 59.670 62.300 0.151 0.000 0.834 101 V CB 2.895 34.779 31.823 0.102 0.000 1.001 101 V HN 0.594 8.888 8.190 0.173 0.000 0.428 102 G N 7.938 116.846 108.800 0.180 0.000 2.473 102 G HA2 0.883 nan 3.960 nan 0.000 0.321 102 G HA3 0.883 nan 3.960 nan 0.000 0.321 102 G C -2.580 172.439 174.900 0.199 0.000 1.200 102 G CA -1.810 43.401 45.100 0.185 0.000 0.963 102 G HN 0.876 9.262 8.290 0.160 0.000 0.483 103 G N -1.230 107.694 108.800 0.207 0.000 2.380 103 G HA2 0.644 nan 3.960 nan 0.000 0.299 103 G HA3 0.644 nan 3.960 nan 0.000 0.299 103 G C -3.520 171.488 174.900 0.179 0.000 1.321 103 G CA 0.531 45.756 45.100 0.209 0.000 0.823 103 G HN 0.266 8.675 8.290 0.198 0.000 0.496 104 I N -0.549 120.119 120.570 0.163 0.000 2.529 104 I HA 0.515 nan 4.170 nan 0.000 0.284 104 I C -2.362 173.777 176.117 0.036 0.000 1.088 104 I CA -2.042 59.296 61.300 0.063 0.000 1.062 104 I CB 1.835 39.829 38.000 -0.011 0.000 1.218 104 I HN -0.240 8.095 8.210 0.208 0.000 0.442 105 D N 7.309 127.759 120.400 0.084 0.000 3.213 105 D HA 0.050 nan 4.640 nan 0.000 0.229 105 D C 0.819 177.122 176.300 0.006 0.000 1.179 105 D CA 0.313 54.352 54.000 0.065 0.000 1.218 105 D CB -0.428 40.462 40.800 0.150 0.000 0.950 105 D HN -0.122 8.322 8.370 0.124 0.000 0.232 106 T N -0.807 113.781 114.554 0.057 0.000 2.881 106 T HA -0.086 nan 4.350 nan 0.000 0.270 106 T C -0.109 174.576 174.700 -0.026 0.000 1.068 106 T CA 1.500 63.613 62.100 0.022 0.000 1.131 106 T CB -0.061 68.844 68.868 0.062 0.000 0.871 106 T HN 0.086 8.395 8.240 0.116 0.000 0.479 107 A N -0.421 122.354 122.820 -0.074 0.000 2.599 107 A HA 0.466 nan 4.320 nan 0.000 0.290 107 A C -3.494 173.839 177.584 -0.418 0.000 1.101 107 A CA -1.562 50.353 52.037 -0.202 0.000 0.674 107 A CB 0.800 19.688 19.000 -0.188 0.000 1.277 107 A HN -0.591 7.757 8.150 -0.024 -0.212 0.419 108 P HA 0.460 nan 4.420 nan 0.000 0.272 108 P C -1.530 175.410 177.300 -0.601 0.000 1.223 108 P CA 0.281 63.185 63.100 -0.327 0.000 0.784 108 P CB 0.516 32.124 31.700 -0.153 0.000 0.923 109 H N -1.636 117.431 119.070 -0.004 0.000 3.037 109 H HA 0.381 nan 4.556 nan 0.000 0.355 109 H C -2.081 173.189 175.328 -0.097 0.000 1.263 109 H CA -0.766 55.230 56.048 -0.087 0.000 1.129 109 H CB 4.202 33.989 29.762 0.041 0.000 1.861 109 H HN 0.662 8.944 8.280 0.003 0.000 0.546 110 V N 0.338 120.153 119.914 -0.165 0.000 2.737 110 V HA 0.488 nan 4.120 nan 0.000 0.298 110 V C -2.707 173.203 176.094 -0.306 0.000 1.163 110 V CA -0.672 61.569 62.300 -0.097 0.000 0.925 110 V CB 2.418 34.212 31.823 -0.047 0.000 1.037 110 V HN 0.517 8.456 8.190 -0.417 0.000 0.433 111 F N 7.980 127.951 119.950 0.036 0.000 2.508 111 F HA 0.803 nan 4.527 nan 0.000 0.325 111 F C -1.596 174.210 175.800 0.010 0.000 1.090 111 F CA -2.555 55.452 58.000 0.012 0.000 0.945 111 F CB 4.060 43.056 39.000 -0.007 0.000 1.156 111 F HN 0.659 9.155 8.300 0.327 0.000 0.463 112 S N 1.371 117.183 115.700 0.186 0.000 2.433 112 S HA 0.634 nan 4.470 nan 0.000 0.310 112 S C -1.487 173.173 174.600 0.101 0.000 1.097 112 S CA -1.739 56.528 58.200 0.111 0.000 1.103 112 S CB 0.462 63.704 63.200 0.070 0.000 0.992 112 S HN 0.692 9.116 8.310 0.189 0.000 0.469 113 I N 7.837 128.450 120.570 0.071 0.000 2.406 113 I HA 0.620 nan 4.170 nan 0.000 0.290 113 I C -1.786 174.345 176.117 0.023 0.000 0.999 113 I CA -2.569 58.753 61.300 0.036 0.000 1.124 113 I CB 1.744 39.751 38.000 0.011 0.000 1.289 113 I HN 0.713 8.965 8.210 0.070 0.000 0.441 114 D N 5.018 125.427 120.400 0.014 0.000 2.326 114 D HA 0.529 nan 4.640 nan 0.000 0.251 114 D C 0.392 176.698 176.300 0.011 0.000 1.023 114 D CA -1.489 52.518 54.000 0.012 0.000 0.966 114 D CB 1.373 42.176 40.800 0.005 0.000 1.156 114 D HN 0.369 8.746 8.370 0.011 0.000 0.494 115 A N -1.601 121.230 122.820 0.019 0.000 2.272 115 A HA -0.201 nan 4.320 nan 0.000 0.213 115 A C 0.237 177.831 177.584 0.017 0.000 1.183 115 A CA 2.246 54.303 52.037 0.033 0.000 0.719 115 A CB -0.780 18.244 19.000 0.040 0.000 0.771 115 A HN 0.570 8.731 8.150 0.019 0.000 0.484 116 A N -5.221 117.595 122.820 -0.007 0.000 2.470 116 A HA 0.243 nan 4.320 nan 0.000 0.251 116 A C 0.308 177.872 177.584 -0.033 0.000 1.245 116 A CA -0.870 51.146 52.037 -0.034 0.000 0.932 116 A CB 0.457 19.429 19.000 -0.047 0.000 1.037 116 A HN -0.434 7.871 8.150 -0.005 -0.158 0.522 117 G N -1.052 107.737 108.800 -0.018 0.000 2.136 117 G HA2 -0.282 nan 3.960 nan 0.000 0.242 117 G HA3 -0.282 nan 3.960 nan 0.000 0.242 117 G C -0.363 174.522 174.900 -0.024 0.000 0.989 117 G CA 0.021 45.106 45.100 -0.024 0.000 0.682 117 G HN 0.161 8.289 8.290 -0.007 0.158 0.522 118 G N -0.945 107.845 108.800 -0.015 0.000 2.380 118 G HA2 0.113 nan 3.960 nan 0.000 0.262 118 G HA3 0.113 nan 3.960 nan 0.000 0.262 118 G C -2.563 172.340 174.900 0.005 0.000 1.243 118 G CA -0.487 44.609 45.100 -0.008 0.000 0.865 118 G HN -0.163 8.465 8.290 -0.013 -0.346 0.513 119 S N 2.448 118.156 115.700 0.013 0.000 2.594 119 S HA 0.710 nan 4.470 nan 0.000 0.296 119 S C -1.325 173.336 174.600 0.102 0.000 1.124 119 S CA -1.480 56.746 58.200 0.044 0.000 1.011 119 S CB 1.690 64.876 63.200 -0.025 0.000 1.016 119 S HN -0.141 8.174 8.310 0.007 0.000 0.485 120 V N 4.817 124.832 119.914 0.169 0.000 2.932 120 V HA 0.419 nan 4.120 nan 0.000 0.307 120 V C -2.572 173.618 176.094 0.159 0.000 1.147 120 V CA -1.042 61.351 62.300 0.155 0.000 0.951 120 V CB 4.334 36.191 31.823 0.058 0.000 1.031 120 V HN 0.625 8.919 8.190 0.173 0.000 0.426 121 E N 6.521 126.746 120.200 0.042 0.000 2.231 121 E HA 0.642 nan 4.350 nan 0.000 0.277 121 E C -1.789 174.694 176.600 -0.196 0.000 0.999 121 E CA -0.712 55.499 56.400 -0.315 0.000 0.827 121 E CB 2.167 31.487 29.700 -0.633 0.000 1.101 121 E HN 0.249 8.657 8.360 0.081 0.000 0.393 122 D N 4.689 124.955 120.400 -0.223 0.000 2.636 122 D HA 0.215 nan 4.640 nan 0.000 0.275 122 D C -0.115 176.085 176.300 -0.167 0.000 1.130 122 D CA -1.593 52.302 54.000 -0.176 0.000 1.031 122 D CB 2.984 43.666 40.800 -0.198 0.000 1.451 122 D HN -0.167 8.027 8.370 -0.293 0.000 0.505 123 I N -4.761 115.721 120.570 -0.146 0.000 3.578 123 I HA 0.085 nan 4.170 nan 0.000 0.295 123 I C -2.033 174.066 176.117 -0.030 0.000 1.280 123 I CA 0.865 62.137 61.300 -0.046 0.000 1.347 123 I CB 0.112 38.164 38.000 0.086 0.000 1.051 123 I HN 0.149 8.243 8.210 -0.193 0.000 0.460 124 Y N -6.361 113.796 120.300 -0.238 0.000 2.661 124 Y HA 0.383 nan 4.550 nan 0.000 0.339 124 Y C -3.024 172.750 175.900 -0.210 0.000 1.186 124 Y CA -1.805 56.119 58.100 -0.295 0.000 1.137 124 Y CB 1.948 40.085 38.460 -0.538 0.000 1.354 124 Y HN -1.034 6.997 8.280 -0.332 0.050 0.469 125 A N 0.433 123.198 122.820 -0.091 0.000 2.594 125 A HA 0.304 nan 4.320 nan 0.000 0.296 125 A C -2.773 174.754 177.584 -0.095 0.000 1.061 125 A CA 0.096 52.068 52.037 -0.107 0.000 0.689 125 A CB 3.573 22.568 19.000 -0.008 0.000 1.280 125 A HN 0.598 8.743 8.150 -0.008 0.000 0.406 126 S N -0.488 115.141 115.700 -0.118 0.000 2.607 126 S HA 0.774 nan 4.470 nan 0.000 0.303 126 S C -0.885 173.813 174.600 0.163 0.000 1.086 126 S CA -1.977 56.211 58.200 -0.020 0.000 0.995 126 S CB 1.627 64.742 63.200 -0.141 0.000 1.084 126 S HN -0.254 8.044 8.310 -0.021 0.000 0.507 127 T N 4.762 119.378 114.554 0.105 0.000 2.916 127 T HA 0.524 nan 4.350 nan 0.000 0.305 127 T C -1.976 172.771 174.700 0.078 0.000 1.119 127 T CA -0.637 61.522 62.100 0.098 0.000 1.008 127 T CB 2.320 71.234 68.868 0.076 0.000 1.129 127 T HN 0.496 8.777 8.240 0.068 0.000 0.480 128 G N 5.364 114.204 108.800 0.066 0.000 2.603 128 G HA2 -0.280 nan 3.960 nan 0.000 0.686 128 G HA3 -0.280 nan 3.960 nan 0.000 0.686 128 G C -0.283 174.646 174.900 0.049 0.000 1.286 128 G CA -0.077 45.056 45.100 0.055 0.000 0.871 128 G HN -0.391 8.105 8.290 0.062 -0.168 0.568 129 S N 3.494 119.222 115.700 0.047 0.000 2.390 129 S HA -0.334 nan 4.470 nan 0.000 0.234 129 S C 1.382 176.007 174.600 0.041 0.000 1.063 129 S CA 2.986 61.212 58.200 0.044 0.000 1.108 129 S CB -0.138 63.099 63.200 0.062 0.000 0.975 129 S HN 0.204 8.544 8.310 0.050 0.000 0.442 130 G N -2.092 106.761 108.800 0.089 0.000 3.141 130 G HA2 0.229 nan 3.960 nan 0.000 0.218 130 G HA3 0.229 nan 3.960 nan 0.000 0.218 130 G C 0.906 175.854 174.900 0.081 0.000 1.170 130 G CA -0.488 44.699 45.100 0.145 0.000 0.769 130 G HN -0.709 7.619 8.290 0.092 0.017 0.546 131 S N 3.068 118.807 115.700 0.064 0.000 2.381 131 S HA -0.292 nan 4.470 nan 0.000 0.230 131 S C -0.707 174.012 174.600 0.197 0.000 1.052 131 S CA 5.534 63.826 58.200 0.152 0.000 1.068 131 S CB -2.050 61.261 63.200 0.185 0.000 0.918 131 S HN 0.241 8.400 8.310 0.050 0.181 0.448 132 P HA -0.212 nan 4.420 nan 0.000 0.214 132 P C 1.616 178.911 177.300 -0.008 0.000 1.163 132 P CA 2.999 66.027 63.100 -0.121 0.000 0.889 132 P CB -0.199 31.229 31.700 -0.453 0.000 0.790 133 F N -4.169 115.847 119.950 0.110 0.000 2.065 133 F HA -0.362 nan 4.527 nan 0.000 0.298 133 F C 2.321 178.169 175.800 0.079 0.000 1.112 133 F CA 3.023 61.071 58.000 0.080 0.000 1.212 133 F CB -1.467 37.565 39.000 0.053 0.000 0.975 133 F HN -0.708 7.257 8.300 -0.558 0.000 0.476 134 V N -0.624 119.437 119.914 0.245 0.000 2.343 134 V HA -0.464 nan 4.120 nan 0.000 0.247 134 V C 1.177 177.309 176.094 0.062 0.000 1.051 134 V CA 3.945 66.308 62.300 0.106 0.000 1.036 134 V CB -0.765 31.077 31.823 0.032 0.000 0.654 134 V HN -0.599 7.747 8.190 0.259 0.000 0.451 135 Y N -0.438 119.920 120.300 0.096 0.000 2.256 135 Y HA -0.420 nan 4.550 nan 0.000 0.288 135 Y C 2.224 178.192 175.900 0.113 0.000 1.155 135 Y CA 4.477 62.647 58.100 0.116 0.000 1.203 135 Y CB -0.712 37.785 38.460 0.062 0.000 0.980 135 Y HN 0.594 9.031 8.280 0.261 0.000 0.530 136 G N -1.048 107.897 108.800 0.241 0.000 2.484 136 G HA2 -0.465 nan 3.960 nan 0.000 0.215 136 G HA3 -0.465 nan 3.960 nan 0.000 0.215 136 G C 0.849 175.826 174.900 0.127 0.000 1.219 136 G CA 1.916 47.125 45.100 0.181 0.000 0.791 136 G HN -0.123 8.184 8.290 0.251 0.133 0.550 137 V N 0.670 120.643 119.914 0.098 0.000 2.407 137 V HA -0.305 nan 4.120 nan 0.000 0.248 137 V C 1.601 177.704 176.094 0.014 0.000 1.055 137 V CA 2.834 65.164 62.300 0.049 0.000 1.049 137 V CB -0.650 31.192 31.823 0.032 0.000 0.662 137 V HN -0.458 7.805 8.190 0.123 0.000 0.455 138 L N 0.487 121.696 121.223 -0.024 0.000 1.989 138 L HA -0.401 nan 4.340 nan 0.000 0.211 138 L C 2.025 178.865 176.870 -0.051 0.000 1.071 138 L CA 3.385 58.134 54.840 -0.151 0.000 0.749 138 L CB -1.228 40.629 42.059 -0.337 0.000 0.890 138 L HN 0.324 8.552 8.230 -0.004 0.000 0.431 139 E N -1.043 119.221 120.200 0.105 0.000 2.130 139 E HA -0.367 nan 4.350 nan 0.000 0.196 139 E C 2.137 178.808 176.600 0.118 0.000 0.998 139 E CA 2.737 59.252 56.400 0.192 0.000 0.806 139 E CB -0.510 29.321 29.700 0.219 0.000 0.738 139 E HN -0.273 8.173 8.360 0.144 0.000 0.459 140 S N -1.968 113.779 115.700 0.079 0.000 2.377 140 S HA -0.108 nan 4.470 nan 0.000 0.223 140 S C 1.432 176.049 174.600 0.029 0.000 1.030 140 S CA 2.308 60.540 58.200 0.053 0.000 0.970 140 S CB 0.635 63.863 63.200 0.045 0.000 0.830 140 S HN -0.531 7.708 8.310 0.078 0.118 0.473 141 Q N -2.864 116.945 119.800 0.015 0.000 2.164 141 Q HA 0.105 nan 4.340 nan 0.000 0.226 141 Q C -0.676 175.309 176.000 -0.025 0.000 0.813 141 Q CA -0.529 55.268 55.803 -0.010 0.000 0.978 141 Q CB 2.457 31.186 28.738 -0.015 0.000 1.149 141 Q HN -0.197 8.082 8.270 0.015 0.000 0.489 142 Y N 1.558 121.765 120.300 -0.156 0.000 2.336 142 Y HA -0.180 nan 4.550 nan 0.000 0.331 142 Y C -1.602 174.227 175.900 -0.119 0.000 1.211 142 Y CA 0.542 58.516 58.100 -0.209 0.000 1.346 142 Y CB 1.025 39.215 38.460 -0.450 0.000 1.271 142 Y HN -0.068 8.157 8.280 0.061 0.092 0.538 143 S N 4.433 119.484 115.700 -1.082 0.000 2.649 143 S HA 0.248 nan 4.470 nan 0.000 0.274 143 S C -0.721 173.329 174.600 -0.916 0.000 1.176 143 S CA -1.975 55.733 58.200 -0.821 0.000 0.988 143 S CB 1.355 64.337 63.200 -0.363 0.000 1.071 143 S HN -0.212 7.496 8.310 -1.004 0.000 0.478 144 E N 6.142 125.910 120.200 -0.720 0.000 2.501 144 E HA -0.274 nan 4.350 nan 0.000 0.203 144 E C 0.468 176.961 176.600 -0.178 0.000 1.072 144 E CA 1.472 57.684 56.400 -0.312 0.000 0.885 144 E CB -0.993 28.671 29.700 -0.061 0.000 0.813 144 E HN 0.673 8.668 8.360 -0.609 0.000 0.556 145 K N -2.160 118.121 120.400 -0.199 0.000 2.437 145 K HA 0.015 nan 4.320 nan 0.000 0.205 145 K C 0.015 176.547 176.600 -0.113 0.000 1.026 145 K CA -0.860 55.355 56.287 -0.121 0.000 1.153 145 K CB -0.289 32.151 32.500 -0.101 0.000 0.863 145 K HN -0.779 7.233 8.250 -0.261 0.081 0.502 146 M N -0.029 119.488 119.600 -0.139 0.000 2.247 146 M HA -0.017 nan 4.480 nan 0.000 0.326 146 M C -0.074 176.192 176.300 -0.057 0.000 1.134 146 M CA 0.211 55.451 55.300 -0.100 0.000 1.136 146 M CB 1.314 33.846 32.600 -0.114 0.000 1.454 146 M HN -0.624 7.470 8.290 -0.188 0.083 0.467 147 T N -2.613 111.915 114.554 -0.044 0.000 2.922 147 T HA 0.300 nan 4.350 nan 0.000 0.285 147 T C 0.846 175.532 174.700 -0.023 0.000 1.005 147 T CA -1.788 60.294 62.100 -0.031 0.000 1.061 147 T CB 2.119 70.970 68.868 -0.029 0.000 1.007 147 T HN -0.102 8.376 8.240 -0.048 -0.267 0.502 148 V N 2.855 122.758 119.914 -0.018 0.000 2.660 148 V HA -0.269 nan 4.120 nan 0.000 0.257 148 V C 0.890 176.973 176.094 -0.019 0.000 1.088 148 V CA 3.381 65.672 62.300 -0.016 0.000 1.106 148 V CB -0.272 31.541 31.823 -0.016 0.000 0.686 148 V HN 0.471 8.650 8.190 -0.018 0.000 0.481 149 D N -1.096 119.291 120.400 -0.021 0.000 2.120 149 D HA -0.201 nan 4.640 nan 0.000 0.202 149 D C 1.735 178.021 176.300 -0.023 0.000 0.972 149 D CA 3.769 57.756 54.000 -0.023 0.000 0.837 149 D CB 0.290 41.077 40.800 -0.022 0.000 0.989 149 D HN -0.553 7.768 8.370 -0.022 0.036 0.469 150 E N 0.149 120.333 120.200 -0.026 0.000 2.085 150 E HA -0.430 nan 4.350 nan 0.000 0.194 150 E C 2.420 179.006 176.600 -0.023 0.000 0.994 150 E CA 2.794 59.176 56.400 -0.029 0.000 0.801 150 E CB -0.069 29.607 29.700 -0.039 0.000 0.743 150 E HN -0.463 7.881 8.360 -0.027 0.000 0.453 151 G N -0.684 108.106 108.800 -0.016 0.000 2.545 151 G HA2 -0.367 nan 3.960 nan 0.000 0.217 151 G HA3 -0.367 nan 3.960 nan 0.000 0.217 151 G C 0.729 175.620 174.900 -0.015 0.000 1.218 151 G CA 2.067 47.165 45.100 -0.003 0.000 0.787 151 G HN 0.086 8.362 8.290 -0.018 0.002 0.571 152 V N 2.076 121.977 119.914 -0.022 0.000 2.370 152 V HA -0.496 nan 4.120 nan 0.000 0.252 152 V C 1.538 177.616 176.094 -0.027 0.000 1.068 152 V CA 2.993 65.276 62.300 -0.028 0.000 1.061 152 V CB -0.317 31.487 31.823 -0.032 0.000 0.656 152 V HN -0.296 7.881 8.190 -0.021 0.000 0.455 153 D N 0.050 120.436 120.400 -0.024 0.000 2.084 153 D HA -0.267 nan 4.640 nan 0.000 0.196 153 D C 1.917 178.203 176.300 -0.024 0.000 0.985 153 D CA 4.335 58.322 54.000 -0.023 0.000 0.826 153 D CB -0.148 40.638 40.800 -0.022 0.000 0.978 153 D HN -0.593 7.752 8.370 -0.024 0.011 0.456 154 L N 0.331 121.539 121.223 -0.024 0.000 2.021 154 L HA -0.436 nan 4.340 nan 0.000 0.215 154 L C 1.654 178.504 176.870 -0.032 0.000 1.074 154 L CA 3.407 58.232 54.840 -0.026 0.000 0.760 154 L CB -0.383 41.664 42.059 -0.020 0.000 0.889 154 L HN 0.066 8.283 8.230 -0.022 0.000 0.433 155 V N -0.797 119.096 119.914 -0.034 0.000 2.287 155 V HA -0.542 nan 4.120 nan 0.000 0.248 155 V C 2.016 178.092 176.094 -0.029 0.000 1.053 155 V CA 4.845 67.122 62.300 -0.039 0.000 1.027 155 V CB -0.817 30.983 31.823 -0.038 0.000 0.646 155 V HN 0.148 8.320 8.190 -0.030 -0.000 0.447 156 I N -1.670 118.885 120.570 -0.025 0.000 2.208 156 I HA -0.658 nan 4.170 nan 0.000 0.245 156 I C 2.063 178.170 176.117 -0.017 0.000 1.097 156 I CA 4.244 65.531 61.300 -0.021 0.000 1.363 156 I CB -0.608 37.380 38.000 -0.021 0.000 1.051 156 I HN -0.413 7.715 8.210 -0.027 0.066 0.413 157 R N -1.207 119.282 120.500 -0.018 0.000 2.070 157 R HA -0.422 nan 4.340 nan 0.000 0.233 157 R C 2.136 178.430 176.300 -0.010 0.000 1.137 157 R CA 3.731 59.822 56.100 -0.015 0.000 0.945 157 R CB -0.482 29.809 30.300 -0.016 0.000 0.845 157 R HN 0.226 8.484 8.270 -0.021 0.000 0.430 158 A N 0.190 123.002 122.820 -0.012 0.000 1.859 158 A HA -0.306 nan 4.320 nan 0.000 0.218 158 A C 2.168 179.762 177.584 0.015 0.000 1.209 158 A CA 3.104 55.141 52.037 -0.001 0.000 0.639 158 A CB -0.856 18.128 19.000 -0.027 0.000 0.835 158 A HN 0.103 8.240 8.150 -0.021 0.000 0.450 159 I N -2.923 117.650 120.570 0.006 0.000 2.264 159 I HA -0.622 nan 4.170 nan 0.000 0.248 159 I C 2.163 178.289 176.117 0.015 0.000 1.111 159 I CA 3.893 65.204 61.300 0.018 0.000 1.382 159 I CB -0.397 37.607 38.000 0.007 0.000 1.060 159 I HN 0.116 8.322 8.210 -0.007 0.000 0.418 160 S N 0.269 115.969 115.700 0.001 0.000 2.370 160 S HA -0.389 nan 4.470 nan 0.000 0.226 160 S C 1.881 176.470 174.600 -0.019 0.000 1.033 160 S CA 4.166 62.360 58.200 -0.009 0.000 1.011 160 S CB -0.585 62.606 63.200 -0.014 0.000 0.852 160 S HN -0.068 8.164 8.310 -0.003 0.076 0.457 161 A N 0.545 123.355 122.820 -0.016 0.000 1.858 161 A HA -0.295 nan 4.320 nan 0.000 0.216 161 A C 1.699 179.236 177.584 -0.079 0.000 1.190 161 A CA 2.915 54.926 52.037 -0.044 0.000 0.617 161 A CB -0.883 18.110 19.000 -0.011 0.000 0.827 161 A HN 0.034 8.181 8.150 -0.004 0.000 0.443 162 A N -1.942 120.890 122.820 0.021 0.000 1.917 162 A HA -0.395 nan 4.320 nan 0.000 0.219 162 A C 2.118 179.718 177.584 0.025 0.000 1.182 162 A CA 3.143 55.246 52.037 0.111 0.000 0.633 162 A CB -0.801 18.316 19.000 0.196 0.000 0.819 162 A HN -0.199 7.983 8.150 0.054 0.000 0.448 163 K N -4.231 116.175 120.400 0.009 0.000 2.211 163 K HA -0.363 nan 4.320 nan 0.000 0.204 163 K C 1.825 178.399 176.600 -0.042 0.000 1.047 163 K CA 2.821 59.107 56.287 -0.001 0.000 0.935 163 K CB -0.384 32.116 32.500 -0.000 0.000 0.728 163 K HN -0.175 8.006 8.250 0.015 0.078 0.452 164 Q N -2.752 116.991 119.800 -0.095 0.000 2.049 164 Q HA -0.134 nan 4.340 nan 0.000 0.198 164 Q C 2.172 178.061 176.000 -0.185 0.000 0.971 164 Q CA 2.057 57.785 55.803 -0.125 0.000 0.833 164 Q CB 0.220 28.875 28.738 -0.138 0.000 0.896 164 Q HN -0.389 7.668 8.270 -0.097 0.155 0.434 165 R N -3.450 116.828 120.500 -0.369 0.000 2.317 165 R HA 0.117 nan 4.340 nan 0.000 0.208 165 R C -0.656 175.536 176.300 -0.180 0.000 0.914 165 R CA -0.835 54.939 56.100 -0.543 0.000 1.060 165 R CB 0.298 29.691 30.300 -1.512 0.000 1.015 165 R HN -0.619 7.401 8.270 -0.416 0.000 0.498 166 D N -1.361 119.041 120.400 0.003 0.000 2.402 166 D HA 0.229 nan 4.640 nan 0.000 0.252 166 D C 0.074 176.428 176.300 0.090 0.000 1.294 166 D CA -1.037 53.061 54.000 0.164 0.000 0.948 166 D CB 1.487 42.468 40.800 0.302 0.000 1.202 166 D HN -0.590 7.692 8.370 -0.053 0.055 0.561 167 S N 5.867 121.613 115.700 0.076 0.000 2.500 167 S HA -0.237 nan 4.470 nan 0.000 0.239 167 S C 1.236 175.873 174.600 0.061 0.000 0.989 167 S CA 2.347 60.581 58.200 0.056 0.000 0.951 167 S CB -0.099 63.132 63.200 0.052 0.000 0.759 167 S HN 0.564 8.927 8.310 0.088 0.000 0.523 168 A N 1.085 123.949 122.820 0.073 0.000 2.169 168 A HA 0.038 nan 4.320 nan 0.000 0.212 168 A C 0.019 177.639 177.584 0.061 0.000 1.153 168 A CA 0.669 52.744 52.037 0.064 0.000 0.756 168 A CB 0.193 19.233 19.000 0.066 0.000 0.813 168 A HN -0.260 8.207 8.150 0.090 -0.263 0.471 169 S N -2.171 113.569 115.700 0.067 0.000 2.549 169 S HA 0.233 nan 4.470 nan 0.000 0.297 169 S C -1.418 173.207 174.600 0.043 0.000 1.115 169 S CA -0.100 58.135 58.200 0.058 0.000 1.059 169 S CB 1.816 65.062 63.200 0.075 0.000 1.046 169 S HN -0.293 7.899 8.310 0.074 0.163 0.506 170 G N -0.320 108.501 108.800 0.034 0.000 2.340 170 G HA2 -0.008 nan 3.960 nan 0.000 0.299 170 G HA3 -0.008 nan 3.960 nan 0.000 0.299 170 G C -2.380 172.532 174.900 0.019 0.000 1.291 170 G CA 0.291 45.406 45.100 0.025 0.000 0.841 170 G HN 0.129 8.746 8.290 0.033 -0.307 0.500 171 G N -3.734 105.075 108.800 0.016 0.000 2.828 171 G HA2 -0.362 nan 3.960 nan 0.000 0.463 171 G HA3 -0.362 nan 3.960 nan 0.000 0.463 171 G C -1.380 173.523 174.900 0.005 0.000 1.394 171 G CA -0.314 44.793 45.100 0.012 0.000 0.862 171 G HN -0.138 8.161 8.290 0.015 0.000 0.540 172 M N -0.162 119.438 119.600 0.001 0.000 2.327 172 M HA -0.122 nan 4.480 nan 0.000 0.353 172 M C -0.700 175.594 176.300 -0.011 0.000 1.539 172 M CA 0.391 55.688 55.300 -0.006 0.000 1.039 172 M CB 0.390 32.986 32.600 -0.007 0.000 1.967 172 M HN 0.222 8.514 8.290 0.003 0.000 0.459 173 I N 6.325 126.887 120.570 -0.012 0.000 2.474 173 I HA 0.091 nan 4.170 nan 0.000 0.287 173 I C -1.196 174.906 176.117 -0.024 0.000 1.048 173 I CA -1.132 60.159 61.300 -0.016 0.000 1.383 173 I CB 1.056 39.049 38.000 -0.013 0.000 1.412 173 I HN -0.039 8.165 8.210 -0.010 0.000 0.531 174 D N 6.010 126.391 120.400 -0.032 0.000 2.738 174 D HA 0.259 nan 4.640 nan 0.000 0.237 174 D C -2.681 173.591 176.300 -0.047 0.000 1.123 174 D CA -1.409 52.567 54.000 -0.040 0.000 0.856 174 D CB 3.223 43.995 40.800 -0.046 0.000 1.552 174 D HN 0.207 8.558 8.370 -0.032 0.000 0.480 175 V N -0.597 119.284 119.914 -0.054 0.000 2.864 175 V HA 0.910 nan 4.120 nan 0.000 0.314 175 V C -2.272 173.758 176.094 -0.106 0.000 1.073 175 V CA -2.842 59.418 62.300 -0.067 0.000 0.956 175 V CB 3.686 35.474 31.823 -0.058 0.000 1.023 175 V HN 0.243 8.401 8.190 -0.053 0.000 0.435 176 A N 5.331 128.065 122.820 -0.144 0.000 2.398 176 A HA 0.902 nan 4.320 nan 0.000 0.301 176 A C -3.156 174.274 177.584 -0.256 0.000 1.041 176 A CA -1.538 50.320 52.037 -0.297 0.000 0.711 176 A CB 3.366 22.098 19.000 -0.448 0.000 1.240 176 A HN 0.787 8.874 8.150 -0.106 0.000 0.420 177 V N 3.845 123.602 119.914 -0.262 0.000 2.555 177 V HA 0.993 nan 4.120 nan 0.000 0.302 177 V C -2.541 173.456 176.094 -0.161 0.000 1.038 177 V CA -2.895 59.315 62.300 -0.151 0.000 0.887 177 V CB 3.336 35.105 31.823 -0.090 0.000 0.991 177 V HN 0.735 8.742 8.190 -0.306 0.000 0.434 178 I N 7.569 128.107 120.570 -0.053 0.000 2.466 178 I HA 0.837 nan 4.170 nan 0.000 0.289 178 I C -3.010 173.148 176.117 0.069 0.000 1.026 178 I CA -1.938 59.388 61.300 0.044 0.000 1.078 178 I CB 2.643 40.746 38.000 0.173 0.000 1.249 178 I HN 0.894 9.088 8.210 -0.026 0.000 0.429 179 T N 7.392 122.002 114.554 0.093 0.000 2.906 179 T HA 0.621 nan 4.350 nan 0.000 0.295 179 T C -0.556 174.192 174.700 0.080 0.000 1.075 179 T CA -1.695 60.440 62.100 0.058 0.000 1.005 179 T CB 2.868 71.755 68.868 0.030 0.000 1.136 179 T HN 0.433 8.645 8.240 0.121 0.102 0.498 180 R N 3.437 123.919 120.500 -0.029 0.000 2.115 180 R HA -0.192 nan 4.340 nan 0.000 0.230 180 R C 1.252 177.557 176.300 0.007 0.000 1.111 180 R CA 2.623 58.637 56.100 -0.143 0.000 0.976 180 R CB -0.115 30.065 30.300 -0.200 0.000 0.870 180 R HN 0.667 8.913 8.270 -0.041 0.000 0.445 181 K N -0.280 120.138 120.400 0.030 0.000 1.985 181 K HA -0.244 nan 4.320 nan 0.000 0.210 181 K C 0.713 177.369 176.600 0.095 0.000 1.047 181 K CA 2.224 58.542 56.287 0.051 0.000 0.932 181 K CB -0.470 32.046 32.500 0.027 0.000 0.716 181 K HN -0.739 7.496 8.250 0.013 0.023 0.439 182 D N -4.819 115.641 120.400 0.100 0.000 2.392 182 D HA 0.076 nan 4.640 nan 0.000 0.206 182 D C 0.215 176.605 176.300 0.150 0.000 1.046 182 D CA 0.427 54.487 54.000 0.101 0.000 0.865 182 D CB 1.069 41.903 40.800 0.056 0.000 0.969 182 D HN -0.121 8.299 8.370 0.083 0.000 0.509 183 G N -0.633 108.318 108.800 0.252 0.000 2.568 183 G HA2 -0.362 nan 3.960 nan 0.000 0.222 183 G HA3 -0.362 nan 3.960 nan 0.000 0.222 183 G C -1.752 173.291 174.900 0.238 0.000 1.321 183 G CA -0.410 44.885 45.100 0.323 0.000 0.893 183 G HN -0.185 8.157 8.290 0.247 0.097 0.569 184 Y N 3.074 123.416 120.300 0.070 0.000 2.436 184 Y HA 0.238 nan 4.550 nan 0.000 0.343 184 Y C -1.147 174.768 175.900 0.025 0.000 1.008 184 Y CA 0.609 58.739 58.100 0.051 0.000 1.241 184 Y CB 0.232 38.710 38.460 0.029 0.000 1.153 184 Y HN -0.482 7.940 8.280 0.237 0.000 0.521 185 V N 9.045 128.784 119.914 -0.291 0.000 2.531 185 V HA 0.422 nan 4.120 nan 0.000 0.301 185 V C -2.830 173.046 176.094 -0.365 0.000 1.034 185 V CA -2.046 60.132 62.300 -0.204 0.000 0.865 185 V CB 4.112 35.886 31.823 -0.082 0.000 0.995 185 V HN 0.756 8.729 8.190 -0.361 0.000 0.424 186 Q N 6.717 126.379 119.800 -0.230 0.000 2.303 186 Q HA 0.370 nan 4.340 nan 0.000 0.257 186 Q C -0.577 175.364 176.000 -0.098 0.000 0.941 186 Q CA -1.324 54.367 55.803 -0.188 0.000 0.931 186 Q CB 1.371 30.074 28.738 -0.057 0.000 1.215 186 Q HN 0.304 8.520 8.270 -0.090 0.000 0.437 187 L N 8.896 130.061 121.223 -0.097 0.000 2.483 187 L HA 0.052 nan 4.340 nan 0.000 0.276 187 L C -1.654 175.191 176.870 -0.041 0.000 1.213 187 L CA -0.825 53.978 54.840 -0.061 0.000 0.843 187 L CB -0.340 41.685 42.059 -0.058 0.000 1.107 187 L HN -0.077 8.082 8.230 -0.119 0.000 0.487 188 P HA 0.086 nan 4.420 nan 0.000 0.276 188 P C 0.496 177.784 177.300 -0.020 0.000 1.235 188 P CA -0.627 62.461 63.100 -0.020 0.000 0.772 188 P CB 0.900 32.591 31.700 -0.015 0.000 0.871 189 T N 5.606 120.150 114.554 -0.017 0.000 2.594 189 T HA -0.478 nan 4.350 nan 0.000 0.266 189 T C 1.353 176.044 174.700 -0.015 0.000 1.070 189 T CA 4.854 66.944 62.100 -0.016 0.000 1.166 189 T CB -0.482 68.379 68.868 -0.012 0.000 0.862 189 T HN 0.594 8.825 8.240 -0.015 0.000 0.436 190 D N -0.968 119.425 120.400 -0.012 0.000 2.133 190 D HA -0.342 nan 4.640 nan 0.000 0.195 190 D C 2.034 178.327 176.300 -0.013 0.000 0.997 190 D CA 3.661 57.655 54.000 -0.011 0.000 0.840 190 D CB -0.768 40.027 40.800 -0.008 0.000 0.947 190 D HN 0.377 8.741 8.370 -0.011 0.000 0.452 191 Q N 0.074 119.865 119.800 -0.015 0.000 2.135 191 Q HA -0.320 nan 4.340 nan 0.000 0.204 191 Q C 2.350 178.339 176.000 -0.019 0.000 0.981 191 Q CA 2.863 58.656 55.803 -0.017 0.000 0.856 191 Q CB -0.075 28.651 28.738 -0.020 0.000 0.902 191 Q HN -0.545 7.716 8.270 -0.015 0.000 0.425 192 I N -0.544 120.013 120.570 -0.021 0.000 2.163 192 I HA -0.550 nan 4.170 nan 0.000 0.240 192 I C 1.609 177.715 176.117 -0.018 0.000 1.081 192 I CA 4.036 65.323 61.300 -0.022 0.000 1.353 192 I CB 0.121 38.106 38.000 -0.024 0.000 1.054 192 I HN -0.455 7.650 8.210 -0.021 0.092 0.407 193 E N -0.812 119.379 120.200 -0.015 0.000 2.204 193 E HA -0.422 nan 4.350 nan 0.000 0.195 193 E C 2.417 179.010 176.600 -0.012 0.000 0.990 193 E CA 3.003 59.395 56.400 -0.012 0.000 0.821 193 E CB -0.694 29.000 29.700 -0.010 0.000 0.750 193 E HN 0.079 8.430 8.360 -0.015 0.000 0.477 194 S N 1.641 117.334 115.700 -0.012 0.000 2.345 194 S HA -0.292 nan 4.470 nan 0.000 0.220 194 S C 1.987 176.579 174.600 -0.013 0.000 1.031 194 S CA 3.490 61.682 58.200 -0.012 0.000 0.996 194 S CB -0.211 62.982 63.200 -0.012 0.000 0.882 194 S HN 0.172 8.366 8.310 -0.013 0.108 0.445 195 R N 0.777 121.268 120.500 -0.015 0.000 2.105 195 R HA -0.314 nan 4.340 nan 0.000 0.239 195 R C 2.628 178.919 176.300 -0.015 0.000 1.135 195 R CA 3.277 59.367 56.100 -0.016 0.000 0.967 195 R CB -0.189 30.100 30.300 -0.018 0.000 0.861 195 R HN -0.615 7.646 8.270 -0.016 0.000 0.442 196 I N -0.145 120.416 120.570 -0.015 0.000 2.091 196 I HA -0.604 nan 4.170 nan 0.000 0.239 196 I C 1.385 177.494 176.117 -0.013 0.000 1.061 196 I CA 4.150 65.441 61.300 -0.014 0.000 1.317 196 I CB -0.408 37.584 38.000 -0.013 0.000 1.031 196 I HN -0.138 8.057 8.210 -0.015 0.006 0.401 197 R N -0.962 119.531 120.500 -0.011 0.000 2.094 197 R HA -0.412 nan 4.340 nan 0.000 0.239 197 R C 2.624 178.918 176.300 -0.011 0.000 1.137 197 R CA 3.553 59.647 56.100 -0.010 0.000 0.943 197 R CB -0.321 29.974 30.300 -0.009 0.000 0.850 197 R HN -0.329 7.934 8.270 -0.011 0.000 0.433 198 K N 0.571 120.964 120.400 -0.011 0.000 2.074 198 K HA -0.237 nan 4.320 nan 0.000 0.209 198 K C 1.756 178.349 176.600 -0.012 0.000 1.048 198 K CA 2.791 59.071 56.287 -0.011 0.000 0.926 198 K CB -0.272 32.221 32.500 -0.012 0.000 0.713 198 K HN -0.285 7.958 8.250 -0.012 0.000 0.444 199 L N -3.671 117.544 121.223 -0.013 0.000 2.376 199 L HA -0.086 nan 4.340 nan 0.000 0.219 199 L C 0.683 177.546 176.870 -0.013 0.000 1.133 199 L CA 0.701 55.533 54.840 -0.014 0.000 0.816 199 L CB 0.308 42.358 42.059 -0.015 0.000 0.933 199 L HN -0.025 8.195 8.230 -0.013 0.001 0.449 200 G N -2.866 105.927 108.800 -0.012 0.000 2.136 200 G HA2 -0.388 nan 3.960 nan 0.000 0.242 200 G HA3 -0.388 nan 3.960 nan 0.000 0.242 200 G C -0.205 174.687 174.900 -0.013 0.000 0.989 200 G CA 0.312 45.405 45.100 -0.012 0.000 0.682 200 G HN -0.262 7.821 8.290 -0.012 0.200 0.522 201 L N -1.886 119.329 121.223 -0.014 0.000 2.682 201 L HA 0.072 nan 4.340 nan 0.000 0.209 201 L C -0.655 176.207 176.870 -0.014 0.000 1.195 201 L CA 0.204 55.035 54.840 -0.015 0.000 0.869 201 L CB 0.850 42.900 42.059 -0.015 0.000 1.599 201 L HN -0.382 7.808 8.230 -0.013 0.032 0.518 202 I N -1.539 119.022 120.570 -0.014 0.000 2.913 202 I HA 0.106 nan 4.170 nan 0.000 0.302 202 I C -1.479 174.632 176.117 -0.011 0.000 1.246 202 I CA -0.835 60.458 61.300 -0.013 0.000 1.010 202 I CB 2.599 40.591 38.000 -0.014 0.000 1.259 202 I HN -0.006 8.195 8.210 -0.016 0.000 0.434 203 L N 0.000 121.218 121.223 -0.008 0.000 2.949 203 L HA 0.000 nan 4.340 nan 0.000 0.249 203 L CA 0.000 54.837 54.840 -0.005 0.000 0.813 203 L CB 0.000 42.056 42.059 -0.004 0.000 0.961 203 L HN 0.000 8.225 8.230 -0.008 0.000 0.502